PM7 Accuracy

propionic acid   1073 Propionic acid

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    #  Species Formula
  1063 H2O - CH3OCH3 (Geo)C2H8O2
  1064 DimethoxyboraneH7BC2O2
  1065 Carbon suboxide (Geo)C3O2
  1066 Carbon suboxideC3O2
  1067 2-Oxo-propanalC3H4O2
  1068 2-Propenoic acidC3H4O2
  1069 beta-PropiolactoneC3H4O2
  1070 1,3-DioxalaneC3H6O2
  1071 Ethyl formateC3H6O2
  1072 Methyl acetateC3H6O2
  1073 Propionic acid C3H6O2
  1074 1,3-PropanediolC3H8O2
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  1078 2-Butenoic acidC4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 DiacetylC4H6O2
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2


DHf: -108.4 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.8 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.5 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Propionic acid
 DR=NLM1967 D=1.75 H=-108.4 HR=C&P1970 I=10.5 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52362875  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.49557471  1  110.2482291  1    0.0000000  0     1     2     0
  O     1.20119740  1  129.9925868  1    0.0360859  1     3     1     2
  O     1.36329385  1  109.6687819  1 -179.9676693  1     3     1     2
  H     1.11269787  1  110.9600320  1 -121.8661142  1     1     2     3
  H     1.11270068  1  110.9490377  1  121.8434354  1     1     2     3
  H     1.09600467  1  111.4621170  1  179.9298645  1     2     1     3
  H     1.09891277  1  111.6059793  1  -59.5838869  1     2     1     3
  H     1.09893287  1  111.6142886  1   59.4341009  1     2     1     3
  H     0.98728382  1  113.8025267  1 -179.9975292  1     5     3     1